1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(2-methylphenyl)piperidine

• ChemBase编号: 473672
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12n(nc(c1)C(=O)N1CC(c3c(C)cccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O/c1-14-7-4-5-9-18(14)17-8-6-10-24(13-17)21(26)19-12-20-22-15(2)11-16(3)25(20)23-19/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3
• InChIKey: UNFOQQJYPUHRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(2-methylphenyl)piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(2-methylphenyl)piperidine
• 别名: 5,7-dimethyl-2-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5303068
• LogD (pH = 7.4): 3.530311
• Log P: 3.530311
• 摩尔折射率: 113.7644 cm^3
• 极化性: 38.591187 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.85
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2